Skip to main content

Table 1 Close interatomic contacts between ligands (8,9) and the target.

From: Human immunodeficiency virus integrase inhibitors efficiently suppress feline immunodeficiency virus replication in vitroand provide a rationale to redesign antiretroviral treatment for feline AIDS

FIV INa HIV INa CHI1019 (8)b L-870,810 (9)b
D57 D64 X X
C58 C65 X X
T59 T66 X X
H60 H67 X X
E85 E92 X X
T86 T93 X  
D109 D116 X X
N110 N117 X X
G111 G118 X X
P112 S119 X  
N113 N120 X X
F114 F121 X X
E145 E152 X X
N147 N155 X X
K152 K159   X
C19 C19 X X
A20 A20 X X
  1. a FIV integrase (IN) residues in close contact with the ligands (5.0 Å cutoff) and equivalent residues in HIV-1 IN. Ligands are numbered as in Fig. 4. The active site residues are shown in bold; HIV-1 residues associated with resistance to IN strand transfer inhibitors are in italics; C19 is a DNA nucleotide base, while A20 is the terminal nucleotide of the 3'- end of 3'-processed viral DNA. Numbering of nucleotides corresponds to that adopted in the crystal structure of transposable DNA bound to Tn5 transposase that was used in the present study to model the FIV proviral DNA. b Residues that show close contacts or hydrogen bond interactions with the corresponding ligand are highlighted by a cross. The pose with the highest GOLD score for each compound was considered as the best docking solution.